33 lines
1.3 KiB
Plaintext
33 lines
1.3 KiB
Plaintext
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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__device__ inline F_FLOAT PairMorseCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl)
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{
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const F_FLOAT r = _SQRT_(rsq);
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const F_FLOAT dr = r-_r0[ij_type];
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const F_FLOAT dexp = _EXP_(-_alpha[ij_type]*dr);
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if(eflag) evdwl += factor_lj*(_d0[ij_type]*(dexp*dexp-F_F(2.0)*dexp)
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- _offset[ij_type]);
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return factor_lj*_morse1[ij_type]*(dexp*dexp-dexp)*(F_F(1.0)/r);
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}
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